Open AccessEffect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies
Author(s) -
Ujjal Das,
Guanghui Zhang,
Bo Hu,
Adam S. Hock,
Paul C. Redfern,
Jeffrey T. Miller,
Larry A. Curtiss
Publication year - 2015
Publication title -
acs catalysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 4.898
H-Index - 198
ISSN - 2155-5435
DOI - 10.1021/acscatal.5b01699
Subject(s) - silanol , siloxane , density functional theory , ring strain , metal , chemistry , catalysis , transition metal , crystallography , interaction energy , ring (chemistry) , materials science , inorganic chemistry , computational chemistry , organic chemistry , molecule , polymer
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